N-[(1S)-1-[4-(naphthalene-1-carbonyl)piperazine-1-carbonyl]-5-(prop-2-enoylamino)pentyl]pyridine-2-carboxamide
Inhibitor information
- CovInDB Inhibitor
- CI007537
- Name
- N-[(1S)-1-[4-(naphthalene-1-carbonyl)piperazine-1-carbonyl]-5-(prop-2-enoylamino)pentyl]pyridine-2-carboxamide
- Molecular Formula
- C30H33N5O4
- Molecular Weight
- 527.2532545 g/mol
- Structure
-
- IUPAC Name
- N-[(1S)-1-[4-(naphthalene-1-carbonyl)piperazine-1-carbonyl]-5-(prop-2-enoylamino)pentyl]pyridine-2-carboxamide
- InChI
- InChI=1S/C30H33N5O4/c1-2-27(36)32-17-8-6-15-26(33-28(37)25-14-5-7-16-31-25)30(39)35-20-18-34(19-21-35)29(38)24-13-9-11-22-10-3-4-12-23(22)24/h2-5,7,9-14,16,26H,1,6,8,15,17-21H2,(H,32,36)(H,33,37)/t26-/m0/s1
- InChI Key
- BEGSAJJKBJPAIG-SANMLTNESA-N
- Canonical SMILES
- C=CC(=O)NCCCC[C@H](NC(=O)c1ccccn1)C(=O)N1CCN(C(=O)c2cccc3ccccc23)CC1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
527.2532545 g/mol
Computed by RDKit
- logP
-
2.49
Computed by ALOGPS
- logS
-
-4.35
Computed by ALOGPS
- Heavy Atom Count
-
39
Computed by RDKit
- Ring Count
-
4
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
5
Computed by RDKit
- Hydrogen Bond Donor Count
-
2
Computed by RDKit
- Rotatable Bond Count
-
10
Computed by RDKit
- Topological Polar Surface Area
-
111.71 Å2
Computed by RDKit
3D Structure
targets
| Name | ID | Warhead | Reaction Mechanism | Target Site | Activity Type | Relation | Value | Unit | Experiment Method | Assay | Reference |
|---|
Similar compounds in Virtual Screening library
No similar compounds in the virtual screening library found for this inhibitor.
Similar Natural compounds
No similar natural compounds found for this inhibitor.